4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-N,6-dimethylpyrimidin-2-amine

• ChemBase编号: 331657
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: n1c(N2CC(C(=O)c3c4c5c(cc3)CCc5ccc4)CCC2)cc(nc1NC)C
• Canonical SMILES: CNc1nc(C)cc(n1)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C24H26N4O/c1-15-13-21(27-24(25-2)26-15)28-12-4-6-18(14-28)23(29)20-11-10-17-9-8-16-5-3-7-19(20)22(16)17/h3,5,7,10-11,13,18H,4,6,8-9,12,14H2,1-2H3,(H,25,26,27)
• InChIKey: DIFTXGBLFRZTTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-N,6-dimethylpyrimidin-2-amine
• IUPAC传统名: 4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-N,6-dimethylpyrimidin-2-amine
• 别名: 1,2-dihydroacenaphthylen-5-yl{1-[6-methyl-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl}methanone

理论计算性质

JChem

• Acid pKa: 16.110178
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7201383
• LogD (pH = 7.4): 3.8289964
• Log P: 4.571022
• 摩尔折射率: 118.9711 cm^3
• 极化性: 44.710392 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.12
• LOG S: -6.65
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4